disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate

C103H91BBrN13Na2O19S3 — CID 160783537

IUPACdisodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate
SMILESCOc1ccc(-c2c[nH]c3ncccc23)cc1C#N.COc1ccc(-c2c[nH]c3ncccc23)cc1C(N)=O.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C#N.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C=O.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H17N3O3S.C22H18N2O4S.C15H13N3O2.C15H11N3O.C14H19BO4.C14H11BrN2O2S.CH2O3.2Na.H/c1-15-5-8-18(9-6-15)29(26,27)25-14-20(19-4-3-11-24-22(19)25)16-7-10-21(28-2)17(12-16)13-23;1-15-5-8-18(9-6-15)29(26,27)24-13-20(19-4-3-11-23-22(19)24)16-7-10-21(28-2)17(12-16)14-25;1-20-13-5-4-9(7-11(13)14(16)19)12-8-18-15-10(12)3-2-6-17-15;1-19-14-5-4-10(7-11(14)8-16)13-9-18-15-12(13)3-2-6-17-15;1-13(2)14(3,4)19-15(18-13)11-6-7-12(17-5)10(8-11)9-16;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;2-1-4-3;;;/h3-12,14H,1-2H3;3-14H,1-2H3;2-8H,1H3,(H2,16,19)(H,17,18);2-7,9H,1H3,(H,17,18);6-9H,1-5H3;2-9H,1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyKBKCLHMOLGAFGT-UHFFFAOYSA-M
MW2047.83 g/mol
LogP11.35
Rot. Bonds20

About disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate

disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate (PubChem CID 160783537) has the molecular formula C103H91BBrN13Na2O19S3 and a molecular weight of 2047.83 g/mol. Its IUPAC name is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate.

Molecular Properties

Compound Namedisodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate
PubChem CID160783537
Molecular FormulaC103H91BBrN13Na2O19S3
Molecular Weight2047.83 g/mol
Exact Mass2045.48
IUPAC Namedisodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate
SMILESCOc1ccc(-c2c[nH]c3ncccc23)cc1C#N.COc1ccc(-c2c[nH]c3ncccc23)cc1C(N)=O.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C#N.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C=O.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H17N3O3S.C22H18N2O4S.C15H13N3O2.C15H11N3O.C14H19BO4.C14H11BrN2O2S.CH2O3.2Na.H/c1-15-5-8-18(9-6-15)29(26,27)25-14-20(19-4-3-11-24-22(19)25)16-7-10-21(28-2)17(12-16)13-23;1-15-5-8-18(9-6-15)29(26,27)24-13-20(19-4-3-11-23-22(19)24)16-7-10-21(28-2)17(12-16)14-25;1-20-13-5-4-9(7-11(13)14(16)19)12-8-18-15-10(12)3-2-6-17-15;1-19-14-5-4-10(7-11(14)8-16)13-9-18-15-12(13)3-2-6-17-15;1-13(2)14(3,4)19-15(18-13)11-6-7-12(17-5)10(8-11)9-16;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;2-1-4-3;;;/h3-12,14H,1-2H3;3-14H,1-2H3;2-8H,1H3,(H2,16,19)(H,17,18);2-7,9H,1H3,(H,17,18);6-9H,1-5H3;2-9H,1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyKBKCLHMOLGAFGT-UHFFFAOYSA-M
XLogP11.35
TPSA452.02 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.83
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate?
The IUPAC name of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate (CID 160783537) is disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate.
What is the SMILES notation for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate?
The canonical SMILES for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate is COc1ccc(-c2c[nH]c3ncccc23)cc1C#N.COc1ccc(-c2c[nH]c3ncccc23)cc1C(N)=O.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C#N.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1C=O.COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C=O.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.O=CO[O-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate?
The InChIKey is KBKCLHMOLGAFGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O3S.C22H18N2O4S.C15H13N3O2.C15H11N3O.C14H19BO4.C14H11BrN2O2S.CH2O3.2Na.H/c1-15-5-8-18(9-6-15)29(26,27)25-14-20(19-4-3-11-24-22(19)25)16-7-10-21(28-2)17(12-16)13-23;1-15-5-8-18(9-6-15)29(26,27)24-13-20(19-4-3-11-23-22(19)24)16-7-10-21(28-2)17(12-16)14-25;1-20-13-5-4-9(7-11(13)14(16)19)12-8-18-15-10(12)3-2-6-17-15;1-19-14-5-4-10(7-11(14)8-16)13-9-18-15-12(13)3-2-6-17-15;1-13(2)14(3,4)19-15(18-13)11-6-7-12(17-5)10(8-11)9-16;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;2-1-4-3;;;/h3-12,14H,1-2H3;3-14H,1-2H3;2-8H,1H3,(H2,16,19)(H,17,18);2-7,9H,1H3,(H,17,18);6-9H,1-5H3;2-9H,1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate?
disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate has a molecular weight of 2047.83 g/mol, XLogP of 11.35, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;hydride;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzaldehyde;2-methoxy-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide;2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;oxido formate is sourced from PubChem (CID 160783537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).